GENERAL INFO

Title: 000205977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NOS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1106.38690617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5226 2.8348 -1.3017 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8391 -103.8686 -106.8034 0.8074 -7.2569 -3.3274

JOB |

Energies

Energy Value Units
SCF Done: -1106.38689420 Eh
Zero-point correction 0.236940 Eh
Thermal correction to Energy 0.252926 Eh
Thermal correction to Enthalpy 0.253870 Eh
Thermal correction to Gibbs Free Energy 0.192586 Eh
Sum of electronic and zero-point Energies -1106.149954 Eh
Sum of electronic and thermal Energies -1106.133968 Eh
Sum of electronic and thermal Enthalpies -1106.133024 Eh
Sum of electronic and thermal Free Energies -1106.194308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7987 -2.7060 0.6157 4.7044

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7273 -103.4633 -109.3189 -2.2693 6.4865 -2.7737

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